[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone

C15H17N3OS2 — CID 97459123

IUPAC[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1
InChIInChI=1S/C15H17N3OS2/c19-15(12-9-21-10-16-12)18-5-2-13-14(18)1-4-17(13)7-11-3-6-20-8-11/h3,6,8-10,13-14H,1-2,4-5,7H2/t13-,14+/m1/s1
InChIKeyRPFVTPSNFRNNJD-KGLIPLIRSA-N
MW319.45 g/mol
LogP2.69
Rot. Bonds3

About [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone

[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97459123) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97459123
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1
InChIInChI=1S/C15H17N3OS2/c19-15(12-9-21-10-16-12)18-5-2-13-14(18)1-4-17(13)7-11-3-6-20-8-11/h3,6,8-10,13-14H,1-2,4-5,7H2/t13-,14+/m1/s1
InChIKeyRPFVTPSNFRNNJD-KGLIPLIRSA-N
XLogP2.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

1,3-Thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone
CID 97472737
[(3aS,6aS)-1-(1,3-thiazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97508565
[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155848274
1,3-Thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852853
N-cyclohexyl-N-methyl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 36662960
Pyrrolidin-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 36839058
N-cyclopentyl-N-methyl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 47126330
N-isobutyl-2-methyl-N-(3-thienylmethyl)-1,3-thiazole-4-carboxamide
CID 50965091
N-butyl-2-[(dimethylamino)methyl]-N-(3-thienylmethyl)-1,3-thiazole-4-carboxamide
CID 50977101
N-cyclopropyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 55143244
N-pentyl-N-propan-2-yl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 55601998
N,N-dicyclopentyl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 56180906

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (CID 97459123) is [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.
What is the InChIKey of [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is RPFVTPSNFRNNJD-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H17N3OS2/c19-15(12-9-21-10-16-12)18-5-2-13-14(18)1-4-17(13)7-11-3-6-20-8-11/h3,6,8-10,13-14H,1-2,4-5,7H2/t13-,14+/m1/s1.
What are the key properties of [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 319.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97459123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).